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[YuichiroKuroki <kuroki@vos.nagaokaut.ac.jp>]

Dear. Matteo Giantomassi,

>  Could you provide the input file of the calculation?

Thank you for your kind comment.

I checked the test/v1/t40.in (Diamond with 1-vacancy) as similar case
of my system at first. But I didn't understand the format of the 
parameters objan, objaat, objar, objatr, vacnum and vaclst.
So I simply aligned 64 atoms positions.

Resulting, this job took a long time to converge, and then I stopped.
Now, I'm trying to run scf calculation at only Gamma point using k-point 
parameter in test/v1/t40.in file. It uses about 8GB memory.

Would you please point out the problems in my input file?

Yuichiro KUROKI

======================================================================
# Cu16Al16S32 scf and dos caluclation
#
# Computation of the DOS.
# First, a SCF calculation, structual optimization and then a DOS 
calculation.

 ndtset   2

#First Dataset  ######## usual self-consistent calculation ########
 kptopt1  1
 nshiftk1 4
 shiftk1  0.5 0.5 0.5 # These shifts will be the same for all grids
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
  ngkpt1  2 2 2
  prtden1 1           # Print the density, for use by dataset 2
  toldfe1 1.0d-10

#Second Dataset    ######## partial DOS calculation ########
 iscf2   -3
 getden2  1
 getwfk2  1
 prtdos2  2
 dosdeltae2   0.001
 ecutsm2  0.5
 natsph2  1
#iatsph2  2
#ratsph2  2.76        # This has been ajusted to give approximately 4 
valence electrons per atom
 kptopt2  1
 ngkpt2   4 4 4       # This is not sufficient for a nice DOS.
                      # One should use ngkpt2 8 8 8
 enunit2  1           # Will output the eigenenergies in eV
 tolwfr2  1.0d-16
 shiftk2  0.0 0.0 0.0 # Use a non-shifted k point grid, giving a much
          0.0 0.5 0.5 # better-looking DOS graph than the shifted one,
          0.5 0.0 0.5 # because tetrahedra with all four same energies
          0.5 0.5 0.0 # are avoided

!Common data

 acell    10.634626990     10.634626990     10.396555215238   angstrom
 angdeg   90               90               90

#rprim    1.00000000000000000000000000000000 
0.00000000000000000000000000000000 0.00000000000000000000000000000000
#         0.00000000000000000000000000000000 
1.00000000000000000000000000000000 0.00000000000000000000000000000000
#         0.25545841370681364649856075930371 
0.25545841370681364649856075930371 0.50000000000000000000000000000000

 chkprim  0
#ionmov   3
#optcell  2
#ecutsm   0.5
#spgroup  122
#brvltt   -1
 diemac   5.d0
 ecut     45
 natom    64
 nband    256
 nstep    50
 ntypat   3
 occopt   1
 mkmem    0
 typat    16*1 16*2 32*3

 xred           0.000000000000 0.000000000000 0.000000000000
                0.000000000000 0.000000000000 0.500000000000
                   .
                   .   64 atoms with chalcopyrite structure
                   .
                0.687500000000 0.432500000000 0.875000000000
                0.687500000000 0.932500000000 0.375000000000
                0.687500000000 0.932500000000 0.875000000000

 znucl    29 13 16

=================================================================